2-methyl-7-thiabicyclo[2.2.1]heptane

C7H12S — CID 20805018

IUPAC2-methyl-7-thiabicyclo[2.2.1]heptane
SMILESCC1CC2CCC1S2
InChIInChI=1S/C7H12S/c1-5-4-6-2-3-7(5)8-6/h5-7H,2-4H2,1H3
InChIKeyLYNDUJFFPOWJLB-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.29
Rot. Bonds

About 2-methyl-7-thiabicyclo[2.2.1]heptane

2-methyl-7-thiabicyclo[2.2.1]heptane (PubChem CID 20805018) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 2-methyl-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-methyl-7-thiabicyclo[2.2.1]heptane
PubChem CID20805018
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name2-methyl-7-thiabicyclo[2.2.1]heptane
SMILESCC1CC2CCC1S2
InChIInChI=1S/C7H12S/c1-5-4-6-2-3-7(5)8-6/h5-7H,2-4H2,1H3
InChIKeyLYNDUJFFPOWJLB-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-ethenoxyethyl)-7-thiabicyclo[2.2.1]heptane
CID 176603821
7-methyl-2-thia-7-azatricyclo[4.3.1.03,8]decane;hydrochloride
CID 71385140
(1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one
CID 101153746
trans-(1S,4S)-1,2,3,4-tetramethylcyclopentane
CID 58443772
3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane
CID 147769957
1,2,3,4,5,6-hexamethylcycloheptane
CID 59131994
carbanide;(1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane;(yttrium)
CID 163562736
(1S,4R)-2,3-dimethyl-7-thia-2-azabicyclo[2.2.1]heptane
CID 170008178
3-methoxy-9-thiabicyclo[3.3.1]nonane
CID 147481831
(1R,3S,7S,9R)-2-thiatricyclo[7.3.0.03,7]dodecane
CID 101020983
deuterium monohydride;1,2-dimethylcyclopropane
CID 159192336
6-methyl-2-azabicyclo[3.2.2]nonane
CID 163899527

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of 2-methyl-7-thiabicyclo[2.2.1]heptane (CID 20805018) is 2-methyl-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-methyl-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for 2-methyl-7-thiabicyclo[2.2.1]heptane is CC1CC2CCC1S2.
What is the InChIKey of 2-methyl-7-thiabicyclo[2.2.1]heptane?
The InChIKey is LYNDUJFFPOWJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-5-4-6-2-3-7(5)8-6/h5-7H,2-4H2,1H3.
What are the key properties of 2-methyl-7-thiabicyclo[2.2.1]heptane?
2-methyl-7-thiabicyclo[2.2.1]heptane has a molecular weight of 128.24 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 20805018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).